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Information card for entry 4026611
Preview
Coordinates | 4026611.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17.5 H18 Cl N3 O S |
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Calculated formula | C17.5 H18 Cl N3 O S |
SMILES | s1c([C@H]2n3c(N[C@@H](c4ccccc4)[C@@H]2CO)ncc3)ccc1.ClCCl |
Title of publication | Organocatalytic Asymmetric Domino Aza-Michael-Mannich Reaction: Synthesis of Tetrahydroimidazopyrimidine Derivatives |
Authors of publication | Hong Li; Junling Zhao; Lili Zeng; Wenhui Hu |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 8064 - 8069 |
a | 13.5962 ± 0.0002 Å |
b | 9.71266 ± 0.00013 Å |
c | 14.3697 ± 0.0002 Å |
α | 90° |
β | 110.34 ± 0.0018° |
γ | 90° |
Cell volume | 1779.27 ± 0.05 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.058 |
Residual factor for significantly intense reflections | 0.0557 |
Weighted residual factors for significantly intense reflections | 0.1662 |
Weighted residual factors for all reflections included in the refinement | 0.1696 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4026611.html
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